1-(cyclopentylcarbamoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 640857
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)NC2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ncc(c1)C)NC1CCCC1
• InChI: InChI=1S/C16H24N4O3/c1-12-10-17-20(11-12)16(14(21)22)6-8-19(9-7-16)15(23)18-13-4-2-3-5-13/h10-11,13H,2-9H2,1H3,(H,18,23)(H,21,22)
• InChIKey: CCCLJJXSVSVXLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylcarbamoyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(cyclopentylcarbamoyl)-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(cyclopentylamino)carbonyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7679806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.62270445
• LogD (pH = 7.4): -2.1615126
• Log P: 1.0192866
• 摩尔折射率: 95.8359 cm^3
• 极化性: 32.463696 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.16
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3